(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

C25H33ClN2O3 — CID 100561949

IUPAC(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-10-8-17(3)9-11-20)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m0/s1
InChIKeyBLGANCPCJMXJKS-QFIPXVFZSA-N
MW445.00 g/mol
LogP4.98
Rot. Bonds10

About (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100561949) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100561949
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C25H33ClN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-10-8-17(3)9-11-20)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m0/s1
InChIKeyBLGANCPCJMXJKS-QFIPXVFZSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2R)-2-[benzyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541439
(2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561987
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673332
N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132724844
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132617427
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132669206
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575652
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132943926
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100561949) is (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is BLGANCPCJMXJKS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-6-12-27-25(30)22(7-2)28(15-20-10-8-17(3)9-11-20)23(29)16-31-21-13-18(4)24(26)19(5)14-21/h8-11,13-14,22H,6-7,12,15-16H2,1-5H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 445.00 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100561949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).